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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
30 March 2017 - 11 December 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Batch No.of test material: AN-0400-111
- Expiration date of the lot/batch: 01 January 2019
- Purity : 100%

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Frozen at approximately -20 °C, under nitrogen, in the dark
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
7.79
Remarks on result:
other: Preliminary estimate
Remarks:
pH and T not available
Key result
Type:
log Pow
Partition coefficient:
> 6.5 - < 10
Remarks on result:
other: pH and T not available
Remarks:
pH and T not available
Conclusions:
The partition coefficient of the test substance, Terpenes and terpenoids, turpentine oil, aplha-pinene fraction, dimers (greater than 99%), was determined to be greater than 3.16 x 10^6, log10 Pow >6.5.
Executive summary:

The partition coefficient of the test substance, Terpenes and terpenoids, turpentine oil, alpha-terpene fraction, dimers was carried out using the HPLC method in a process compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No. 440/2008 of 30 May 2008, Method 117 of the OECD guidelines for Testing of Chemicals, 13 April 2004 and Method 830.7570 of the OCSPP Guidelines, August 1996.

A preliminary assessment of the partition coefficient was calculated using KOWWIN c1.68 and was determined to be log10 Pow 7.79. This result indicated that the HPLC method was suitable for the determination of the partition coefficient of the test material.

During the definitive test, the test item was diluted to 100 mL with tetrahydrofuran giving a final concentration of 1.11 x 10^3 mg/L. The dead time was determined via measuring the retention time of thiourea (purity > 99%, 20 mg/L solution in methanol: water 85:15 v/v). The series of reference standards were prepared in methanol. The sample, dead time and reference standard solutions were injected in duplicate into the HPLC instrument. The standard solutions were used to create a calibration curve. The gradient and intercept of this calibration curve were used to calculate the partition coefficient along with the capacity factor in the following equation: Log10 Pow = [Log10 k'-A]/B.

According to the result of this study, the partition coefficient of the test substance, Terpenes and terpenoids, turpentine oil, aplha-pinene fraction, dimers (greater than 99%), was determined to be greater than 3.16 x 10^6, log10 Pow >6.5.

Description of key information

The partition coefficient of the test substance, Terpenes and terpenoids, turpentine oil, alpha-terpene fraction, dimers was carried out using the HPLC method in a process compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No. 440/2008 of 30 May 2008, Method 117 of the OECD guidelines for Testing of Chemicals, 13 April 2004 and Method 830.7570 of the OCSPP Guidelines, August 1996.

A preliminary assessment of the partition coefficient was calculated using KOWWIN c1.68 and was determined to be log10 Pow 7.79. This result indicated that the HPLC method was suitable for the determination of the partition coefficient of the test material.

During the definitive test, the test item was diluted to 100 mL with tetrahydrofuran giving a final concentration of 1.11 x 10^3 mg/L. The dead time was determined via measuring the retention time of thiourea (purity > 99%, 20 mg/L solution in methanol: water 85:15 v/v). The series of reference standards were prepared in methanol. The sample, dead time and reference standard solutions were injected in duplicate into the HPLC instrument. The standard solutions were used to create a calibration curve. The gradient and intercept of this calibration curve were used to calculate the partition coefficient along with the capacity factor in the following equation: Log10 Pow = [Log10 k'-A]/B.

According to the result of this study, the partition coefficient of the test substance, Terpenes and terpenoids, turpentine oil, aplha-pinene fraction, dimers (greater than 99%), was determined to be greater than 3.16 x 10^6, log10 Pow >6.5.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.5

Additional information